CID 3005512

2-[3-[[(1r,5r)-5-hydroxy-1,3,3-trimethyl-cyclohexyl]methylcarbamothioyl]phenyl]acetic acid

Structural Information

Molecular Formula
C19H27NO3S
SMILES
C[C@@]1(C[C@@H](CC(C1)(C)C)O)CNC(=S)C2=CC=CC(=C2)CC(=O)O
InChI
InChI=1S/C19H27NO3S/c1-18(2)9-15(21)10-19(3,11-18)12-20-17(24)14-6-4-5-13(7-14)8-16(22)23/h4-7,15,21H,8-12H2,1-3H3,(H,20,24)(H,22,23)/t15-,19+/m1/s1
InChIKey
ZQEBMIVRSRIHDL-BEFAXECRSA-N
Compound name
2-[3-[[(1R,5R)-5-hydroxy-1,3,3-trimethylcyclohexyl]methylcarbamothioyl]phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

349.17117 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.17845 180.8
[M+Na]+ 372.16039 184.5
[M-H]- 348.16389 183.5
[M+NH4]+ 367.20499 196.4
[M+K]+ 388.13433 180.0
[M+H-H2O]+ 332.16843 175.4
[M+HCOO]- 394.16937 190.7
[M+CH3COO]- 408.18502 210.2
[M+Na-2H]- 370.14584 179.7
[M]+ 349.17062 179.0
[M]- 349.17172 179.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.